Exploring the binding interactions of janus green blue with serum albumins from spectroscopic and calorimetric studies aided by in silico calculations.

abstract：:Simple molecular docking calculations on quercetin, kojic acid and diethylcarbamatodithoic acid using the software package MOE are shown to be close to the geometries reported in the X-ray crystal structures of the protein co-crystallized with the respective ligands. Furthermore, DFT optimization of the docked conform...

journal_title：Journal of biomolecular structure & dynamics

authors： Malkhasian AY,Howlin BJ

更新日期：2016-11-01 00:00:00

abstract：:The subtype, 5-HT7R has been implicated in neurological disorders and presents itself as a promising target for antidepressant drugs. Design of targeted selective ligands, require a sound knowledge of 3D-receptor structure. In absence of receptor structure, structure-based design of targeted ligands relies on generati...

journal_title：Journal of biomolecular structure & dynamics

authors： Jha P,Chaturvedi S,Swastika,Pal S,Jain N,Mishra AK

更新日期：2018-08-01 00:00:00

abstract：:Tropomyosin receptor kinase A (Trk A) is a receptor tyrosine kinase activated by nerve growth factor (NGF). TrkA plays an important role in pain sensation, which leads to significant interest in the development of small molecule inhibitors of TrkA. However, TrkA and the other two highly homologous isoforms, TrkB and T...

journal_title：Journal of biomolecular structure & dynamics

authors： Wu X,Li Q,Wan S,Zhang J

更新日期：2021-01-01 00:00:00

abstract：:The Sm and Sm-like proteins are widely distributed among bacteria, archaea and eukarya. They participate in many processes related to RNA-processing and regulation of gene expression. While the function of the bacterial Lsm protein Hfq and eukaryotic Sm/Lsm proteins is rather well studied, the role of Lsm proteins in ...

journal_title：Journal of biomolecular structure & dynamics

authors： Nikulin A,Mikhailina A,Lekontseva N,Balobanov V,Nikonova E,Tishchenko S

更新日期：2017-06-01 00:00:00

abstract：:It has been shown that the frequency versus size distribution of A and T overlapping and non-overlapping homopolymer tracts of N > 5 in D. discoideum gene flanking and intron regions are significantly greater than in coding regions(1). In the present report, we demonstrate, that a spatial periodicity exists in long A ...

journal_title：Journal of biomolecular structure & dynamics

authors： Marx KA,Hess ST,Blake RD

更新日期：1994-08-01 00:00:00

abstract：:Different kinds of secondary metabolites present in the medicinal plants play an important role to alleviate different human ailments including neurodegenerative disorders such as Parkinson's, Alzheimer's, epilepsy and schizophrenia etc. Recently we have isolated and characterized a novel bioactive compound viz. 3-(3,...

journal_title：Journal of biomolecular structure & dynamics

authors： Venkataramaiah C,Lakshmi Priya B,Rajendra W

更新日期：2020-05-18 00:00:00

abstract：:Coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is an ongoing global health emergency. Repurposing of approved pharmaceutical drugs for COVID-19 treatment represents an attractive approach to quickly identify promising drug candidates. SARS-CoV-2 main protease...

journal_title：Journal of biomolecular structure & dynamics

authors： Mandour YM,Zlotos DP,Alaraby Salem M

更新日期：2020-10-23 00:00:00

abstract：:A recent research has identified chymase, a mast cell-specific protease as an exclusive novel therapeutic target to prevent Japanese encephalitis virus (JEV) induced encephalitis. Interestingly, JEV activates mast cell specific chymase during its penetration through blood brain barrier (BBB) which eventually guide to ...

journal_title：Journal of biomolecular structure & dynamics

authors： Kant K,Rawat R,Bhati V,Bhosale S,Sharma D,Banerjee S,Kumar A

更新日期：2020-02-18 00:00:00

abstract：:A novel ternary copper(II) complexes, - [Cu(py-phen)(asn)(NO3)(H2O)] (1) and [Cu(py-phen)(trp)(H2O)]NO3 (2)- (py-phen: pyrazino[2,3-f][1,10]phenanthroline, asn: asparagine, trp: tryptophan), have been synthesized and characterized by CHN analysis, ESI-MS, FTIR and single-crystal X-ray diffraction techniques. Interacti...

journal_title：Journal of biomolecular structure & dynamics

authors： İnci D,Aydın R,Vatan Ö,Zorlu Y

更新日期：2020-08-18 00:00:00

abstract：:Osmium tetroxide complexes with nitrogen ligands (Os,L) have been widely used as probes of the DNA structure. A monoclonal antibody OsBP7H8 against DNA adducts with Os,L was produced in mice. OsBP7H8 does not bind to proteins or total yeast RNA modified with Os,2,2'-bipyridine (bipy) nor to the unmodified nucleic acid...

journal_title：Journal of biomolecular structure & dynamics

authors： Bůzek J,Kuderová A,Pexa T,Stanková V,Lauerová L,Palecek E

更新日期：1999-08-01 00:00:00

abstract：:Enzymes involved in the pyrimidine biosynthesis pathway have become an important target for the pharmacological intervention. One among those enzymes, Aspartate Trans Carbamoylase (ATCase), catalyses the condensation of aspartate and carbamoyl phosphate to form N-carbamoyl-l-aspartate and inorganic phosphate. The pres...

journal_title：Journal of biomolecular structure & dynamics

authors： Kanagarajan S,Mutharasappan N,Dhamodharan P,Jeyaraman M,Ramadas K,Jeyaraman J

更新日期：2014-04-01 00:00:00

abstract：:A general method for generation of base-pairs in a curved DNA structure, for any prescribed values of helical parameters--unit rise (h), unit twist (theta), wedge roll (theta R) and wedge tilt (theta T), propeller twist (theta p) and displacement (D) is described. Its application for generation of uniform as well curv...

journal_title：Journal of biomolecular structure & dynamics

authors： Bhattacharya D,Bansal M

更新日期：1988-08-01 00:00:00

abstract：:Inosine 5' monophosphate dehydrogenase (IMPDH II) is a key enzyme involved in the de novo biosynthesis pathway of purine nucleotides and is also considered to be an excellent target for cancer inhibitor design. The conserve R 322 residue (in human) is thought to play some role in the recognition of inhibitor and cofac...

journal_title：Journal of biomolecular structure & dynamics

authors： Bairagya HR,Mukhopadhyay BP,Sekar K

更新日期：2009-10-01 00:00:00

abstract：:Falcipain-2 (FP-2) is a member of papain family of cysteine proteases and the major hemoglobinase of the hemoglobin detoxification and hemozoin polymerization complex localized in the food vacuole of the plasmodium species. FP-2 is currently gaining clinical significance as the drug target of choice in combating malar...

journal_title：Journal of biomolecular structure & dynamics

authors： Omotuyi IO,Hamada T

更新日期：2015-01-01 00:00:00

abstract：:The availability of a significant number of the structures of helical membrane proteins has prompted us to investigate the mode of helix-helix packing. In the present study, we have considered a dataset of alpha-helical membrane proteins representing structures solved from all the known superfamilies. We have describe...

journal_title：Journal of biomolecular structure & dynamics

authors： Jha AN,Vishveshwara S

更新日期：2009-06-01 00:00:00

abstract：:Unselective and reversible adsorption of ligands on DNA for a model of binding proposed by Zasedatelev, Gursky, and Volkenshtein is considered. In this model, the interaction between neighboring ligands located at the distance of i binding centers is characterized by the statistical weight ai. Each ligand covers L bin...

journal_title：Journal of biomolecular structure & dynamics

authors： Lando DY,Nechipurenko YD

更新日期：2008-10-01 00:00:00

abstract：:The conformational changes of poly(d2NH2A-dT) in aqueous solution, induced by increasing the NaCl concentration from 0.1M to 4M, have been monitored by ultraviolet resonance Raman spectroscopy, in using the 222-, 257- and 281 nm excitation wavelengths. These changes have been interpreted in comparing the polymer spect...

journal_title：Journal of biomolecular structure & dynamics

authors： Mojzes P,Chinsky L,Turpin PY,Miskovsky P

更新日期：1992-08-01 00:00:00

abstract：:Short and long disordered regions of proteins have different preference for different amino acid residues. Different methods often have to be trained to predict them separately. In this study, we developed a single neural-network-based technique called SPINE-D that makes a three-state prediction first (ordered residue...

journal_title：Journal of biomolecular structure & dynamics

authors： Zhang T,Faraggi E,Xue B,Dunker AK,Uversky VN,Zhou Y

更新日期：2012-01-01 00:00:00

abstract：:The structural and energetical characteristics of the complexes formed between two auto-complementary DNA dodecamers, d(CGCGAATTCGCG)2, and d(GCGCAATTGCGC)2, and two novel netropsin (I) and glycine-netropsin (II) conjugates of a tricationic water-soluble porphyrin are investigated in detail by means of theoretical com...

journal_title：Journal of biomolecular structure & dynamics

authors： Perrée-Fauvet M,Gresh N

更新日期：1994-06-01 00:00:00

abstract：:Aggregation of amyloid peptide (Aβ) has been shown to be directly related to progression of Alzheimer's disease (AD). Aβ is neurotoxic and its deposition and aggregation ultimately lead to cell death. In our previous work, we reported flavonoid derivative (compound 1) showing promising result in transgenic AD model of...

journal_title：Journal of biomolecular structure & dynamics

authors： Kumar A,Srivastava S,Tripathi S,Singh SK,Srikrishna S,Sharma A

更新日期：2016-06-01 00:00:00

abstract：:The novel method allowing identification of protein structure elements responsible for catalytic activity manifestation is proposed. Structural organization of various hydrolases was studied using the ANIS (ANalysis of Informational Structure) method. ANIS allows to reveal a hierarchy of the ELements of Information St...

journal_title：Journal of biomolecular structure & dynamics

authors： Nekrasov AN,Zinchenko AA

更新日期：2008-04-01 00:00:00

abstract：:Propanidid is an intravenous anesthetic with transient action and rapid recovery features, but it is clinically unacceptable due to its side effects. AZD-3043, an analog of propanidid with the methoxy group substituted by the ethoxy group, has become the focus of recent development efforts. Although propanidid and AZD...

journal_title：Journal of biomolecular structure & dynamics

authors： Wang S,Liu Q,Li X,Zhao X,Qiu L,Lin J

更新日期：2018-11-01 00:00:00

abstract：:The fragile X triplet repeats, (GCC)n x (GGC)n are located at the 5' untranslated region of the FMR-1 gene. Inordinate repeat expansion and hyper-methylation of the CpG islands inside the repeat lead to the suppression of the FMR-1 gene and the subsequent onset and progression of the disease. Previously, we have shown...

journal_title：Journal of biomolecular structure & dynamics

authors： Chen X,Mariappan SV,Moyzis RK,Bradbury EM,Gupta G

更新日期：1998-02-01 00:00:00

abstract：:An important regulatory domain of NF-[Formula: see text]B Essential Modulator (NEMO) is a ubiquitin-binding zinc finger, with a tetrahedral CYS3HIS1 zinc-coordinating binding site. Two variations of NEMO's zinc finger are implicated in various disease states including ectodermal dysplasia and adult-onset glaucoma. To ...

journal_title：Journal of biomolecular structure & dynamics

authors： Godwin RC,Gmeiner WH,Salsbury FR Jr

更新日期：2018-08-01 00:00:00

abstract：:Abstract Neuropeptide Y (NPY), receptors belong to the G-protein coupled receptor superfamily. NPY mediates several physiological responses, such as blood pressure, food intake, sedation. These actions of NPY are mediated by six receptor subtypes denoted as Y(1)-Y(5) and y(6). Modeling of receptor subtypes and bindi...

journal_title：Journal of biomolecular structure & dynamics

authors： Jois SD,Nagarajarao LM,Prabhakaran M,Balasubramaniam A

更新日期：2004-08-01 00:00:00

abstract：:SARS-CoV-2 is causative agent of COVID-19, which is responsible for severe social and economic disruption globally. Lack of vaccine or antiviral drug with clinical efficacy suggested that drug repurposing approach may provide a quick therapeutic solution to COVID-19. Nonstructural protein-15 (NSP15) encodes for an uri...

journal_title：Journal of biomolecular structure & dynamics

authors： Chandra A,Gurjar V,Qamar I,Singh N

更新日期：2020-06-09 00:00:00

abstract：:The Runt domain proteins are eukaryotic transcription factors that regulate major developmental pathways. All members of this family contain a highly-conserved sequence-specific DNA binding domain: the Runt domain (RD). Structural and biochemical studies have shown that the Runt domain undergoes a conformational trans...

journal_title：Journal of biomolecular structure & dynamics

authors： Suad O,Eyal E,Blumenzweig I,Kessler N,Levanon D,Groner Y,Shakked Z

更新日期：2007-02-01 00:00:00

abstract：:Quasi-palindromic sequences (AT) X N12(AT) Y present in HS2 (hypersensitive site 2) of the human β-globin locus are known to be significantly associated with increased fetal hemoglobin (HbF) levels. High HbF levels in some adults ...

journal_title：Journal of biomolecular structure & dynamics

authors： Roy K,Mahendru S,Kukreti R,Kukreti S

更新日期：2019-09-01 00:00:00

abstract：:Room temperature Raman and infrared (IR) spectra of crystalline adenosine at pressures between 1 atm and 10 GPa are reported. Vibrational modes were identified through assignments in the literature. Many modes were found to increase in frequency with pressure; however, some irregularities were observed. Discontinuitie...

journal_title：Journal of biomolecular structure & dynamics

authors： Martin KC,Pinnick DA,Lee SA,Anderson A,Smith W,Griffey RH,Mohan V

更新日期：1999-06-01 00:00:00

abstract：:Hydroxylation of proline or lysine residues in proteins is a common post-translational modification event, and such modifications are found in many physiological and pathological processes. Nonetheless, the exact molecular mechanism of hydroxylation remains under investigation. Because experimental identification of h...

journal_title：Journal of biomolecular structure & dynamics

authors： Jia CZ,He WY,Yao YH

更新日期：2017-03-01 00:00:00